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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -15.4465951 | -15.8669678 | 0.4203727 | 0.0000000 | 15.8669678 | ||||||
cm-1 | 1828.0 | 2750.2 | -922.2 | ||||||||
eV | -420.323 | 0.227 | -420.097 | -431.762 | 0.341 | -431.421 | 11.439 | -0.114 | 11.325 | 0.000 | 431.762 |